3-Cyano-2,6-dichloro-4-methylpyridine

HCID 70131CAS 875-35-4

기본 정보

표준 SMILES: Cc1cc(Cl)nc(Cl)c1C#N
InChIKey: LSPMHHJCDSFAAY-UHFFFAOYSA-N
분자식: C7H4Cl2N2
평균 분자량: 187.02 g/mol
단동위원소 질량: 185.97515349

이름 및 식별자

우선 이름: 3-Cyano-2,6-dichloro-4-methylpyridine
IUPAC: 2,6-dichloro-4-methylpyridine-3-carbonitrile
영어명: 2,6-Dichloro-4-methylnicotinonitrile
분자식: C7H4Cl2N2
분자량: 187.03

이름 및 동의어

2,6-Dichloro-4-methylnicotinonitrile875-35-42,6-Dichloro-3-cyano-4-methylpyridine3-CYANO-2,6-DICHLORO-4-METHYLPYRIDINEC46NGD2HM73-PYRIDINECARBONITRILE, 2,6-DICHLORO-4-METHYL-2,6-dichloro-4-methyl-3-pyridinecarbonitrileEINECS 212-873-7NSC-19881DTXSID00236362NSC 19881RefChem:500573

이름 더 보기

001.01.0121BUTTPARK 43\57-14IFLAB-BB F0907-83632,6-Dichloro-4-methy3-Cyano-2,6-dichloro-4-methyl3-Cyano-2,6-dichloro-GAMMA-picoline3-Cyano-2,6-Chloro-4-methylpyridine

DTXCID00158853212-873-72,6-dichloro-4-methylpyridine-3-carbonitrileMFCD000526332,6-dichloro-4-methyl-nicotinonitrileNSC198812,6-dichloro-4-methyl-pyridine-3-carbonitrileSCHEMBL534956

데이터베이스 식별자

CAS: 875-35-4
PubChem CID: 70131
DTXSID: DTXSID00236362
UNII: C46NGD2HM7
EC Number: 212-873-7
Nikkaji: J195.162I

물성

구조 계산 물성

XLogP: 2.9
극성 표면적: 36.7 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 0
무거운 원자 수: 11
형식 전하: 0
복잡도: 186

실험 및 물리화학적 성질

SpringerMaterials PropertiesChemical shift

물리화학적 성질

녹는점: 108 · 108-112 °C(lit.)
끓는 점: 118 °C · 118 °C / 5mmHg
밀도: 1.42 · 1.42±0.1 g/cm3(Predicted)
저장 조건: 2 · Inert atmosphere,2-8°C
용해도: 0.4 g/L · 0.4g/L
산도 계수 (pKa): -4.53 · -4.53±0.10(Predicted)
물리적 상태: solid
수소이온지수(pH): 3.5 · 3.5 (H2O, 20℃)(aqueous suspension)
InChI: InChI=1S/C7H4Cl2N2/c1-4-2-6(8)11-7(9)5(4)3-10/h2H,1H3
InChIKey: LSPMHHJCDSFAAY-UHFFFAOYSA-N
SMILES: C1(Cl)=NC(Cl)=CC(C)=C1C#N

화학적 성질

White to light brown powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (87%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationStatus: No longer Valid Update: 06-03-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23033

Hazard Classes and CategoriesAcute Tox. 3 (87%)

안전 데이터

wgk: 3
ridadr: UN 2811 6.1/PG 3
HS 번호: 29333990
risk_code: 20/21-25-37/38-41-43-36/37/38
hazard_code: T,Xi
safety_code: 26-36/37/39-45-36
포장분류: III
위험 등급: 6.1
위험 참고 사항: Irritant
Hazard Classifications: Acute Tox. 3 OralAcute Tox. 4 DermalAcute Tox. 4 InhalationEye Dam. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

화학 및 산업

응용 분야

용도2,6-Dichloro-4-methylnicotinonitrile is a pharmaceutical intermediate compound of Nevirapine, a non-nucleoside reverse transcriptase inhibitor (NNRTI) used in the treatment of human immunodeficiency virus (HIV).